(3R,4R)-1-(5,6-dimethylpyrazin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 687800
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(c2nc(c(nc2)C)C)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C17H27N3O2/c1-12-11-20(16-10-18-13(2)14(3)19-16)7-6-17(12,21)15-4-8-22-9-5-15/h10,12,15,21H,4-9,11H2,1-3H3/t12-,17+/m1/s1
• InChIKey: ZMBWNXDKFWPQAM-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5,6-dimethylpyrazin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5,6-dimethylpyrazin-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5,6-dimethyl-2-pyrazinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64555824
• LogD (pH = 7.4): 0.6460748
• Log P: 0.6460814
• 摩尔折射率: 86.9931 cm^3
• 极化性: 33.32181 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.97
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2